Quercetol A

Details

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Internal ID 2291c4a7-341c-4dbe-b9d3-19956430b106
Taxonomy Phenylpropanoids and polyketides > Flavonoids > Pyranoflavonoids
IUPAC Name (2R,3S,4S)-5-methoxy-8,8-dimethyl-2-phenyl-3,4-dihydro-2H-pyrano[2,3-h]chromene-3,4-diol
SMILES (Canonical) CC1(C=CC2=C3C(=C(C=C2O1)OC)C(C(C(O3)C4=CC=CC=C4)O)O)C
SMILES (Isomeric) CC1(C=CC2=C3C(=C(C=C2O1)OC)[C@@H]([C@@H]([C@H](O3)C4=CC=CC=C4)O)O)C
InChI InChI=1S/C21H22O5/c1-21(2)10-9-13-14(26-21)11-15(24-3)16-17(22)18(23)19(25-20(13)16)12-7-5-4-6-8-12/h4-11,17-19,22-23H,1-3H3/t17-,18-,19+/m0/s1
InChI Key APXKYALORJTRLL-GBESFXJTSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C21H22O5
Molecular Weight 354.40 g/mol
Exact Mass 354.14672380 g/mol
Topological Polar Surface Area (TPSA) 68.20 Ų
XlogP 2.60

Synonyms

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LMPK12020197

2D Structure

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2D Structure of Quercetol A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.81% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.91% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.83% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.38% 95.56%
CHEMBL4040 P28482 MAP kinase ERK2 86.39% 83.82%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.92% 97.14%
CHEMBL2535 P11166 Glucose transporter 84.57% 98.75%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 83.84% 89.44%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.19% 89.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.91% 95.89%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.94% 99.17%
CHEMBL1255126 O15151 Protein Mdm4 80.75% 90.20%
CHEMBL4208 P20618 Proteasome component C5 80.43% 90.00%
CHEMBL2581 P07339 Cathepsin D 80.07% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.05% 92.62%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Tephrosia quercetorum

Cross-Links

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PubChem 44257151
LOTUS LTS0023358
wikiData Q76546220